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Diss Factsheets
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EC number: 609-076-5 | CAS number: 35139-67-4
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Short-term toxicity to aquatic invertebrates
Administrative data
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- Other: read across from a Qsar prediction
- Adequacy of study:
- other information
- Study period:
- November 2015
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- Read across from a (Q)SAR prediction for the substance 6-chloropyrimidine-2,4-diamine CAS 156-83-2: QSAR migrated from IUCLID 5.6
Data source
Referenceopen allclose all
- Reference Type:
- other: QMRF
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
- Reference Type:
- other: QPRF
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R.6 May/July 2008
- Principles of method if other than guideline:
- Model or submodel name: ACD/Percepta model for acute aquatic toxicity in
Daphnia magna.
Model version: ACD labs/Percepta (2014 Release).
Test material
- Reference substance name:
- 4-chloro-2,6-diaminopyrimidine
- EC Number:
- 205-863-9
- EC Name:
- 4-chloro-2,6-diaminopyrimidine
- Cas Number:
- 156-83-2
- Molecular formula:
- C4H5ClN4
- IUPAC Name:
- 6-chloropyrimidine-2,4-diamine
- Details on test material:
- SMILES: Clc1cc(N)nc(N)n1
InChI: InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)
Constituent 1
Test organisms
- Test organisms (species):
- Daphnia magna
Results and discussion
Effect concentrations
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 13 mg/L
Any other information on results incl. tables
Endpoint: Short-term toxicity to Daphnia
Dependent variable: Log LC50, where LC50 is the chemical concentration (measured in milligrams per liter) that is expected to kill 50% of a group of organisms (i.e., Daphnia magna) after an exposure of 48h. The final prediction results are converted back to LC50 value (mg/L). In the acute Daphnia toxicity test, the measured effect (immobilization) is associated to the death of the organisms.
Domains: ACD/Percepta provides an estimation of the reliability of the prediction, by a reliability index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a submitted compound falls within the model applicability domain. In particular: RI < 0.3 (Not Reliable), RI in range 0.3-0.5 (Borderline Reliability), RI in range 0.5-0.75 (Moderate Reliability), RI >= 0.75 (High Reliability). Estimation of the RI takes into account the following two aspects: similarity of the tested compound to the training set and the consistency of experimental values for similar compounds. In this case the prediction is considered as moderate reliable since RI is equal to 0.6.
i. descriptor domain: not applicable.
ii. structural fragment domain: not applicable.
iii. mechanism domain: not applicable.
iv. metabolic domain, if relevant: not applicable.
Structural analogues: The similarity of 6-chloropyrimidine-2,4-diamine with respect to the training set compounds was analysed in terms of “property-specific” and structural similarity. Five compounds were identified as analogues of 6 -chloropyrimidine-2,4 -diamine.
Considerations on structural analogues: The identified analogues exhibit moderate similarity with respect to 6-chloropyrimidine-2,4-diamine (similarity index ranging from 0.53 to 0.77), meaning that the target compound is moderately represented in the training set of the model, and experimental LC50 values ranging from 0.10 mg/L to 94 mg/L.
The uncertainty of the prediction is evaluated by ACD/Percepta by means of the reliability index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a submitted compound falls within the model applicability domain. In particular: RI < 0.3 (Not Reliable), RI in range 0.3-0.5 (Borderline Reliability), RI in range 0.5-0.75 (Moderate Reliability), RI >= 0.75 (High Reliability).
Estimation of the RI takes into account the following two aspects: similarity of the tested compound to the training set and the consistency of experimental values for similar compounds. In this case the prediction is considered of moderate reliability since RI is equal to 0.6.
Applicant's summary and conclusion
- Conclusions:
- Read across from 6-chloropyrimidine-2,4-diamine predicted for the substance 2,4-Diamino-6-chloropyrimidine-3-oxide an acute LC50 to Daphnia magna equal to 13 mg/L. The prediction is considered of moderate reliability.
- Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for acute aquatic toxicity in Daphnia magna for 6-chloropyrimidine-2,4-diamine to be used in the regulatory framework of REACH.
Approach for regulatory interpretation of the model result: ACD/Percepta predicted for 6-chloropyrimidine-2,4-diamine an acute LC50 to Daphnia magna equal to 13 mg/L. The prediction is considered of moderate reliability.
Read across from 6-chloropyrimidine-2,4-diamine as supporting substance (structural analogue or surrogate) of the substance 4-Diamino-6-chloropyrimidine-3-oxide is considered moderate reliable.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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